(3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-3-(1-methoxyethoxy)-4-sulfanylidenebutanoic acid;ethane

C21H34ClNO4S — CID 143155680

IUPAC(3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-3-(1-methoxyethoxy)-4-sulfanylidenebutanoic acid;ethane
SMILESCC.CC.COC(C)O[C@H](CC(=O)O)C(=S)N1CCCC1c1cccc(Cl)c1
InChIInChI=1S/C17H22ClNO4S.2C2H6/c1-11(22-2)23-15(10-16(20)21)17(24)19-8-4-7-14(19)12-5-3-6-13(18)9-12;2*1-2/h3,5-6,9,11,14-15H,4,7-8,10H2,1-2H3,(H,20,21);2*1-2H3/t11?,14?,15-;;/m1../s1
InChIKeyUVSQAFDDHJWHIY-LPGAUPFTSA-N
MW432.03 g/mol
LogP5.71
Rot. Bonds7

About (3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-3-(1-methoxyethoxy)-4-sulfanylidenebutanoic acid;ethane

(3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-3-(1-methoxyethoxy)-4-sulfanylidenebutanoic acid;ethane (PubChem CID 143155680) has the molecular formula C21H34ClNO4S and a molecular weight of 432.03 g/mol. Its IUPAC name is (3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-3-(1-methoxyethoxy)-4-sulfanylidenebutanoic acid;ethane.

Molecular Properties

Compound Name(3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-3-(1-methoxyethoxy)-4-sulfanylidenebutanoic acid;ethane
PubChem CID143155680
Molecular FormulaC21H34ClNO4S
Molecular Weight432.03 g/mol
Exact Mass431.19
IUPAC Name(3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-3-(1-methoxyethoxy)-4-sulfanylidenebutanoic acid;ethane
SMILESCC.CC.COC(C)O[C@H](CC(=O)O)C(=S)N1CCCC1c1cccc(Cl)c1
InChIInChI=1S/C17H22ClNO4S.2C2H6/c1-11(22-2)23-15(10-16(20)21)17(24)19-8-4-7-14(19)12-5-3-6-13(18)9-12;2*1-2/h3,5-6,9,11,14-15H,4,7-8,10H2,1-2H3,(H,20,21);2*1-2H3/t11?,14?,15-;;/m1../s1
InChIKeyUVSQAFDDHJWHIY-LPGAUPFTSA-N
XLogP5.71
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.03
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2-methoxypropan-1-one
CID 106112107
2-amino-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 54872576
3-amino-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-4-oxobutanamide
CID 60947054
(2R)-2-amino-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]propan-1-one;2-methylpropanenitrile
CID 145446747
2-[2-(3-chlorophenyl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 60950016
1-[2-(3-chlorophenyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 60949572
[1-(aminomethyl)cyclopropyl]-[2-(3-chlorophenyl)pyrrolidin-1-yl]methanone
CID 115452869
2-amino-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2-methylpentan-1-one
CID 60946946
1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
CID 166240610
2-(1-aminocyclobutyl)-1-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]ethanone
CID 97161070
1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2-(3-methylazetidin-3-yl)oxyethanone
CID 102611255
2-(3-chlorophenyl)-N-[3-(2-methoxyethoxy)phenyl]pyrrolidine-1-carboxamide
CID 87010152

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-3-(1-methoxyethoxy)-4-sulfanylidenebutanoic acid;ethane?
The IUPAC name of (3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-3-(1-methoxyethoxy)-4-sulfanylidenebutanoic acid;ethane (CID 143155680) is (3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-3-(1-methoxyethoxy)-4-sulfanylidenebutanoic acid;ethane.
What is the SMILES notation for (3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-3-(1-methoxyethoxy)-4-sulfanylidenebutanoic acid;ethane?
The canonical SMILES for (3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-3-(1-methoxyethoxy)-4-sulfanylidenebutanoic acid;ethane is CC.CC.COC(C)O[C@H](CC(=O)O)C(=S)N1CCCC1c1cccc(Cl)c1.
What is the InChIKey of (3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-3-(1-methoxyethoxy)-4-sulfanylidenebutanoic acid;ethane?
The InChIKey is UVSQAFDDHJWHIY-LPGAUPFTSA-N. The full InChI is InChI=1S/C17H22ClNO4S.2C2H6/c1-11(22-2)23-15(10-16(20)21)17(24)19-8-4-7-14(19)12-5-3-6-13(18)9-12;2*1-2/h3,5-6,9,11,14-15H,4,7-8,10H2,1-2H3,(H,20,21);2*1-2H3/t11?,14?,15-;;/m1../s1.
What are the key properties of (3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-3-(1-methoxyethoxy)-4-sulfanylidenebutanoic acid;ethane?
(3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-3-(1-methoxyethoxy)-4-sulfanylidenebutanoic acid;ethane has a molecular weight of 432.03 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-3-(1-methoxyethoxy)-4-sulfanylidenebutanoic acid;ethane is sourced from PubChem (CID 143155680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).